PubChemLite - Cnicin (C20H26O7)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)[C@H](CO)O)C(=C)C(=O)O2)/CO

InChI

InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16-,17+,18+/m0/s1

InChIKey

ZTDFZLVUIVPZDU-QGNHJMHWSA-N

Compound name

[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	379.17513	186.2
[M+Na]+	401.15707	191.7
[M+NH4]+	396.20167	188.0
[M+K]+	417.13101	192.0
[M-H]-	377.16057	184.1
[M+Na-2H]-	399.14252	182.6
[M]+	378.16730	185.4
[M]-	378.16840	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.17513

186.2

[M+Na]+

401.15707

191.7

[M+NH4]+

396.20167

188.0

[M+K]+

417.13101

192.0

[M-H]-

377.16057

184.1

[M+Na-2H]-

399.14252

182.6

[M]+

378.16730

185.4

[M]-

378.16840

185.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cnicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe